Molecule

ID:45404

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-6-9(12)11-8-4-2-7(10)3-5-8/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
RLHBCXKHVSXMKY-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1ccc(cc1)N
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)COC
Calculated Properties
JChem
Acid pKa
14.274209
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1958926
LogD (pH = 7.4)
0.20775525
Log P
0.20790869
Molar Refractivity
52.0748
Polarizability
18.889986
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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